Temephos_CONF121_octanol

Title:	Temephos_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392591
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF121_octanol
S	0.005736	-3.570967	-0.823450
S	-5.140754	1.393703	-1.448227
S	3.565030	2.225865	0.214876
P	-5.055898	1.191626	0.454350
P	5.067454	1.094556	-0.148404
O	-4.508073	-0.220741	1.015774
O	4.912501	-0.461008	0.269232
O	-6.427584	1.294172	1.254238
O	-4.121739	2.190389	1.268113
O	5.520673	0.950348	-1.666779
O	6.443614	1.448462	0.567622
C	-1.300902	-2.506935	-0.281104
C	1.450000	-2.607807	-0.480498
C	-3.435415	-0.931423	0.539729
C	3.756891	-1.164302	0.005958
C	-1.261834	-1.127024	-0.448988
C	1.677276	-2.058845	0.779409
C	-2.425042	-3.091523	0.293106
C	2.395688	-2.444033	-1.484975
C	-2.314740	-0.334237	-0.021991
C	2.821211	-1.318595	1.018426
C	-3.498094	-2.308253	0.685117
C	3.559912	-1.729313	-1.241735
C	-7.645451	0.769468	0.714517
C	-4.130960	3.595762	0.992172
C	5.514043	2.074151	-2.553770
C	6.491095	1.787695	1.957901
H	-0.401833	-0.649721	-0.900214
H	0.954678	-2.191499	1.574247
H	-2.471104	-4.162627	0.444077
H	2.225627	-2.861851	-2.468839
H	-2.236907	0.738556	-0.135686
H	2.994681	-0.879668	1.992368
H	-4.372855	-2.767594	1.127380
H	4.298343	-1.614144	-2.024231
H	-7.897323	1.254316	-0.228410
H	-8.422409	0.980501	1.444818
H	-7.580897	-0.308315	0.563082
H	-3.851217	3.794404	-0.042437
H	-5.109253	4.032006	1.195213
H	-3.395922	4.045727	1.654534
H	6.212142	2.843396	-2.222388
H	5.828697	1.702250	-3.525345
H	4.515110	2.501628	-2.637394
H	6.193990	0.942541	2.579900
H	7.523086	2.047157	2.179793
H	5.850910	2.642443	2.177105

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.769517
S1	C12	1.770199
S2	P4	1.915159
S3	P5	1.915492
P4	O9	1.591349
P4	O8	1.591182
P4	O6	1.615577
P5	O11	1.591150
P5	O10	1.591121
P5	O7	1.618088
O6	C14	1.371963
O7	C15	1.378176
O8	C24	1.431717
O9	C25	1.432237
O10	C26	1.431688
O11	C27	1.431855
C12	C16	1.390635
C12	C18	1.391097
C13	C19	1.389288
C13	C17	1.392975
C14	C22	1.385903
C14	C20	1.388551
C15	C21	1.387226
C15	C23	1.383754
C16	H28	1.082139
C16	C20	1.385442
C17	C21	1.383361
C17	H29	1.082364
C18	H30	1.082672
C18	C22	1.385144
C19	C23	1.387591
C19	H31	1.082350
C20	H32	1.081605
C21	H33	1.082272
C22	H34	1.082496
C23	H35	1.082056
C24	H36	1.089784
C24	H37	1.086986
C24	H38	1.090283
C25	H40	1.090226
C25	H41	1.086956
C25	H39	1.090014
C26	H44	1.089769
C26	H42	1.090364
C26	H43	1.086865
C27	H45	1.090614
C27	H46	1.086997
C27	H47	1.090175

Solvation input


CPCM Dielectric	-0.03033251Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73621086	Eh
Nuclear Repulsion	3311.78133548	Eh
Electronic Energy	-6262.51754635	Eh
One Electron Energy	-10655.41879087	Eh
Two Electron Energy	4392.90124452	Eh
Potential Energy	-5893.30683579	Eh
Kinetic Energy	2942.57062492	Eh
Virial Ratio	2.00277498
Dispersion correction	-0.023146630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.87168	-0.40324	0.46844
y	9.12423	-8.18717	0.93706
z	2.57437	-1.76473	0.80963
μ [Debye]			3.36538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73621086	Eh
Final Single Point Energy	-2950.7593575
CPCM Dielectric	-0.03033251	Eh
Nuclear Repulsion	3311.78133548	Eh
Dispersion correction	-0.023146630	Eh

Report data

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